data_7IJ
# 
_chem_comp.id                                    7IJ 
_chem_comp.name                                  "3,8-bis(oxidanyl)-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-10-05 
_chem_comp.pdbx_modified_date                    2022-09-23 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        365.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7IJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7VJT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
7IJ C15 C1  C 0 1 Y N N -2.936 -18.613 165.237 4.029  1.152  0.712  C15 7IJ 1  
7IJ C14 C2  C 0 1 Y N N -3.994 -17.895 164.685 5.241  0.524  0.745  C14 7IJ 2  
7IJ C12 C3  C 0 1 Y N N -5.290 -19.914 164.443 4.279  -1.447 -0.260 C12 7IJ 3  
7IJ C4  C4  C 0 1 Y N N 1.066  -21.448 167.385 -1.056 3.531  0.507  C4  7IJ 4  
7IJ C3  C5  C 0 1 Y N N 1.599  -22.666 167.810 -2.387 3.389  0.181  C3  7IJ 5  
7IJ C11 C6  C 0 1 N N N -3.415 -22.890 165.681 0.758  -0.890 -0.883 C11 7IJ 6  
7IJ C16 C7  C 0 1 N N N -1.078 -25.099 167.010 -2.486 -0.121 -1.236 C16 7IJ 7  
7IJ C13 C8  C 0 1 Y N N -5.159 -18.544 164.295 5.373  -0.775 0.261  C13 7IJ 8  
7IJ C7  C9  C 0 1 Y N N -2.153 -22.271 166.124 0.538  0.414  -0.389 C7  7IJ 9  
7IJ C5  C10 C 0 1 Y N N -0.208 -21.462 166.843 -0.166 2.489  0.280  C5  7IJ 10 
7IJ C8  C11 C 0 1 Y N N -2.005 -20.821 165.970 1.599  1.139  0.147  C8  7IJ 11 
7IJ C1  C12 C 0 1 Y N N -0.389 -23.878 167.140 -1.980 1.164  -0.632 C1  7IJ 12 
7IJ C2  C13 C 0 1 Y N N 0.896  -23.868 167.683 -2.856 2.204  -0.376 C2  7IJ 13 
7IJ N1  N1  N 0 1 N N N -2.081 -25.417 168.046 -2.695 -1.112 -0.172 N1  7IJ 14 
7IJ C10 C14 C 0 1 Y N N -4.248 -20.642 164.991 3.042  -0.821 -0.306 C10 7IJ 15 
7IJ C17 C15 C 0 1 N N N -1.404 -25.727 169.309 -2.978 -2.438 -0.737 C17 7IJ 16 
7IJ C18 C16 C 0 1 N N N -2.433 -26.082 170.387 -3.046 -3.470 0.391  C18 7IJ 17 
7IJ C19 C17 C 0 1 N N N -3.230 -27.321 169.991 -4.148 -3.069 1.377  C19 7IJ 18 
7IJ C20 C18 C 0 1 N N N -3.850 -27.107 168.612 -3.855 -1.666 1.913  C20 7IJ 19 
7IJ C21 C19 C 0 1 N N N -2.808 -26.625 167.607 -3.763 -0.686 0.741  C21 7IJ 20 
7IJ C6  C20 C 0 1 Y N N -0.929 -22.648 166.707 -0.638 1.293  -0.283 C6  7IJ 21 
7IJ C9  C21 C 0 1 Y N N -3.077 -19.988 165.388 2.915  0.488  0.190  C9  7IJ 22 
7IJ O1  O1  O 0 1 Y N N -0.816 -20.322 166.406 1.156  2.346  0.528  O1  7IJ 23 
7IJ O2  O2  O 0 1 N N N -4.458 -22.077 165.122 1.971  -1.463 -0.822 O2  7IJ 24 
7IJ O3  O3  O 0 1 N N N -3.643 -24.184 165.779 -0.176 -1.517 -1.349 O3  7IJ 25 
7IJ O4  O4  O 0 1 N N N 1.476  -25.002 168.121 -4.177 2.067  -0.669 O4  7IJ 26 
7IJ O5  O5  O 0 1 N N N -6.170 -17.868 163.760 6.584  -1.388 0.300  O5  7IJ 27 
7IJ H1  H1  H 0 1 N N N -2.028 -18.114 165.541 3.930  2.158  1.093  H1  7IJ 28 
7IJ H2  H2  H 0 1 N N N -3.908 -16.826 164.559 6.101  1.037  1.149  H2  7IJ 29 
7IJ H3  H3  H 0 1 N N N -6.198 -20.411 164.133 4.391  -2.453 -0.637 H3  7IJ 30 
7IJ H4  H4  H 0 1 N N N 1.626  -20.529 167.476 -0.703 4.456  0.940  H4  7IJ 31 
7IJ H5  H5  H 0 1 N N N 2.585  -22.680 168.251 -3.072 4.204  0.361  H5  7IJ 32 
7IJ H6  H6  H 0 1 N N N -1.596 -25.086 166.040 -3.428 0.066  -1.750 H6  7IJ 33 
7IJ H7  H7  H 0 1 N N N -0.329 -25.905 167.015 -1.753 -0.501 -1.947 H7  7IJ 34 
7IJ H9  H9  H 0 1 N N N -0.726 -26.580 169.158 -3.931 -2.412 -1.264 H9  7IJ 35 
7IJ H10 H10 H 0 1 N N N -0.824 -24.851 169.635 -2.185 -2.713 -1.433 H10 7IJ 36 
7IJ H11 H11 H 0 1 N N N -1.909 -26.278 171.334 -3.272 -4.451 -0.027 H11 7IJ 37 
7IJ H12 H12 H 0 1 N N N -3.124 -25.236 170.518 -2.088 -3.507 0.910  H12 7IJ 38 
7IJ H13 H13 H 0 1 N N N -4.027 -27.496 170.729 -5.111 -3.071 0.867  H13 7IJ 39 
7IJ H14 H14 H 0 1 N N N -2.561 -28.194 169.961 -4.172 -3.779 2.204  H14 7IJ 40 
7IJ H15 H15 H 0 1 N N N -4.648 -26.354 168.690 -4.658 -1.357 2.583  H15 7IJ 41 
7IJ H16 H16 H 0 1 N N N -4.276 -28.058 168.259 -2.910 -1.673 2.457  H16 7IJ 42 
7IJ H17 H17 H 0 1 N N N -3.317 -26.399 166.658 -3.541 0.312  1.119  H17 7IJ 43 
7IJ H18 H18 H 0 1 N N N -2.078 -27.432 167.448 -4.713 -0.668 0.207  H18 7IJ 44 
7IJ H19 H19 H 0 1 N N N 2.343  -24.806 168.455 -4.705 1.705  0.055  H19 7IJ 45 
7IJ H20 H20 H 0 1 N N N -5.948 -16.945 163.718 7.122  -1.247 -0.492 H20 7IJ 46 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
7IJ O5  C13 SING N N 1  
7IJ C13 C12 DOUB Y N 2  
7IJ C13 C14 SING Y N 3  
7IJ C12 C10 SING Y N 4  
7IJ C14 C15 DOUB Y N 5  
7IJ C10 O2  SING N N 6  
7IJ C10 C9  DOUB Y N 7  
7IJ O2  C11 SING N N 8  
7IJ C15 C9  SING Y N 9  
7IJ C9  C8  SING N N 10 
7IJ C11 O3  DOUB N N 11 
7IJ C11 C7  SING N N 12 
7IJ C8  C7  DOUB Y N 13 
7IJ C8  O1  SING Y N 14 
7IJ C7  C6  SING Y N 15 
7IJ O1  C5  SING Y N 16 
7IJ C6  C5  DOUB Y N 17 
7IJ C6  C1  SING Y N 18 
7IJ C5  C4  SING Y N 19 
7IJ C16 C1  SING N N 20 
7IJ C16 N1  SING N N 21 
7IJ C1  C2  DOUB Y N 22 
7IJ C4  C3  DOUB Y N 23 
7IJ C21 N1  SING N N 24 
7IJ C21 C20 SING N N 25 
7IJ C2  C3  SING Y N 26 
7IJ C2  O4  SING N N 27 
7IJ N1  C17 SING N N 28 
7IJ C20 C19 SING N N 29 
7IJ C17 C18 SING N N 30 
7IJ C19 C18 SING N N 31 
7IJ C15 H1  SING N N 32 
7IJ C14 H2  SING N N 33 
7IJ C12 H3  SING N N 34 
7IJ C4  H4  SING N N 35 
7IJ C3  H5  SING N N 36 
7IJ C16 H6  SING N N 37 
7IJ C16 H7  SING N N 38 
7IJ C17 H9  SING N N 39 
7IJ C17 H10 SING N N 40 
7IJ C18 H11 SING N N 41 
7IJ C18 H12 SING N N 42 
7IJ C19 H13 SING N N 43 
7IJ C19 H14 SING N N 44 
7IJ C20 H15 SING N N 45 
7IJ C20 H16 SING N N 46 
7IJ C21 H17 SING N N 47 
7IJ C21 H18 SING N N 48 
7IJ O4  H19 SING N N 49 
7IJ O5  H20 SING N N 50 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
7IJ InChI            InChI                1.03  "InChI=1S/C21H19NO5/c23-12-4-5-13-17(10-12)27-21(25)19-18-14(11-22-8-2-1-3-9-22)15(24)6-7-16(18)26-20(13)19/h4-7,10,23-24H,1-3,8-9,11H2" 
7IJ InChIKey         InChI                1.03  SORWCEYAEWEEFV-UHFFFAOYSA-N                                                                                                              
7IJ SMILES_CANONICAL CACTVS               3.385 "Oc1ccc2c(OC(=O)c3c2oc4ccc(O)c(CN5CCCCC5)c34)c1"                                                                                         
7IJ SMILES           CACTVS               3.385 "Oc1ccc2c(OC(=O)c3c2oc4ccc(O)c(CN5CCCCC5)c34)c1"                                                                                         
7IJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc-2c(cc1O)OC(=O)c3c2oc4c3c(c(cc4)O)CN5CCCCC5"                                                                                        
7IJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc-2c(cc1O)OC(=O)c3c2oc4c3c(c(cc4)O)CN5CCCCC5"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           7IJ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3,8-bis(oxidanyl)-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7IJ "Create component" 2021-10-05 PDBJ 
7IJ "Initial release"  2022-09-28 RCSB 
# 
